N-[2-formyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanesulfonamide

C14H20BNO5S — CID 130053516

IUPACN-[2-formyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanesulfonamide
SMILESCC1(C)OB(c2cccc(NS(C)(=O)=O)c2C=O)OC1(C)C
InChIInChI=1S/C14H20BNO5S/c1-13(2)14(3,4)21-15(20-13)11-7-6-8-12(10(11)9-17)16-22(5,18)19/h6-9,16H,1-5H3
InChIKeyZVNQDUXDWTWEIM-UHFFFAOYSA-N
MW325.20 g/mol
LogP1.17
Rot. Bonds4

About N-[2-formyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanesulfonamide

N-[2-formyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanesulfonamide (PubChem CID 130053516) has the molecular formula C14H20BNO5S and a molecular weight of 325.20 g/mol. Its IUPAC name is N-[2-formyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanesulfonamide.

Molecular Properties

Compound NameN-[2-formyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanesulfonamide
PubChem CID130053516
Molecular FormulaC14H20BNO5S
Molecular Weight325.20 g/mol
Exact Mass325.12
IUPAC NameN-[2-formyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanesulfonamide
SMILESCC1(C)OB(c2cccc(NS(C)(=O)=O)c2C=O)OC1(C)C
InChIInChI=1S/C14H20BNO5S/c1-13(2)14(3,4)21-15(20-13)11-7-6-8-12(10(11)9-17)16-22(5,18)19/h6-9,16H,1-5H3
InChIKeyZVNQDUXDWTWEIM-UHFFFAOYSA-N
XLogP1.17
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.20
LogP ≤ 51.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

CID 2767200
CID 2767200
CID 11579304
CID 11579304
CID 131493988
CID 131493988
CID 91341081
CID 91341081
CID 131556549
CID 131556549
CID 173867854
CID 173867854
CID 135045440
CID 135045440
CID 135045584
CID 135045584
CID 58259425
CID 58259425
CID 60145926
CID 60145926
CID 77230989
CID 77230989
CID 87472629
CID 87472629

Frequently Asked Questions

What is the IUPAC name of N-[2-formyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanesulfonamide?
The IUPAC name of N-[2-formyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanesulfonamide (CID 130053516) is N-[2-formyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanesulfonamide.
What is the SMILES notation for N-[2-formyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanesulfonamide?
The canonical SMILES for N-[2-formyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanesulfonamide is CC1(C)OB(c2cccc(NS(C)(=O)=O)c2C=O)OC1(C)C.
What is the InChIKey of N-[2-formyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanesulfonamide?
The InChIKey is ZVNQDUXDWTWEIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20BNO5S/c1-13(2)14(3,4)21-15(20-13)11-7-6-8-12(10(11)9-17)16-22(5,18)19/h6-9,16H,1-5H3.
What are the key properties of N-[2-formyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanesulfonamide?
N-[2-formyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanesulfonamide has a molecular weight of 325.20 g/mol, XLogP of 1.17, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-formyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanesulfonamide is sourced from PubChem (CID 130053516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).